HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21 (4) | 7.969 | 7.203 | 15.112 | 90.00 | 103.64 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.912 | 7.009 | 14.828 | 90.00 | 101.36 | 90.00 | -569.497 eV | 1.10% | Download CIF |
| MACE-OFF | P21 (4) | 7.623 | 7.044 | 14.898 | 90.00 | 101.80 | 90.00 | -67341.786 kJ/mol | 1.50% | Download CIF |
| UMA Best | P21 (4) | 7.959 | 7.193 | 15.094 | 90.00 | 103.64 | 90.00 | -566.484 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 7.686 | 7.090 | 14.045 | 90.00 | 90.57 | 90.00 | -569.561 eV | 3.24% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.754 | 7.073 | 13.741 | 90.00 | 91.12 | 90.00 | -67341.804 kJ/mol | 3.42% | Download CIF |
| GAFF+UMA | P21 (4) | 7.948 | 7.224 | 14.076 | 90.00 | 90.75 | 90.00 | -566.313 eV | 2.43% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.